5283703
-OEChem-10111911303D
73 75 0 1 0 0 0 0 0999 V2000
6.7603 1.5410 -1.2000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.4077 1.5952 0.8330 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.5799 -0.7477 0.2323 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.4812 1.2737 -1.9854 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7442 -1.0488 -0.4623 C 0 0 2 0 0 0 0 0 0 0 0 0
2.0884 -0.2817 -0.4973 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.0116 -0.1917 0.5831 C 0 0 1 0 0 0 0 0 0 0 0 0
1.6701 1.2063 -0.4594 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2401 1.2416 0.1109 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8494 -2.4912 0.0732 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0240 -0.6053 -1.6533 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.3950 -0.7278 0.8337 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0616 -1.0592 -1.8543 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5352 -3.0797 0.3993 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3867 -2.1696 1.2993 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3482 0.1885 -1.5910 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3324 -2.1078 -1.6701 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5308 -0.0334 0.6797 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1643 -0.0263 -0.3145 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8367 -0.5862 0.9394 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4403 0.8054 -0.2637 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9747 0.1089 0.7853 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3346 0.6663 0.9750 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3269 -0.5149 1.0251 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0026 1.4998 0.3374 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2901 -0.2723 -0.1393 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.9892 1.8125 -0.7640 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.3729 1.2202 -0.4779 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9266 -0.7345 1.0949 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5673 1.0616 2.2324 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2462 2.4571 0.8985 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6000 -0.4995 0.4502 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5098 -0.2781 1.5515 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3550 1.7813 0.1738 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6789 1.6660 -1.4542 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1526 1.9622 0.9308 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4593 1.5491 -0.6744 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4609 -2.5112 0.9844 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3112 -3.1801 -0.6335 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5535 -0.3461 -2.6099 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5491 -1.7585 -2.5399 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9891 -1.3601 -1.7967 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0776 -0.0747 -2.3330 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0798 -3.2799 -0.5314 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4039 -4.0511 0.8916 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9543 -2.1852 2.3093 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3596 -2.6494 1.3933 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9656 -0.0748 -2.4602 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1328 1.2587 -1.7033 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5394 -2.6784 -2.1568 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5301 -2.5100 -0.6718 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2269 -2.3054 -2.2739 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4318 0.9677 0.2862 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4451 -1.0794 -0.2259 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5706 0.2568 0.5573 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9458 -1.6077 1.2775 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7538 -0.1006 1.9490 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2503 -1.5952 1.2036 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9633 -0.8437 -1.0165 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0973 2.8937 -0.9105 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8524 1.7593 0.3497 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0263 1.3486 -1.3500 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1612 -1.4895 1.2997 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4406 -1.0169 0.1689 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6743 -0.7747 1.8950 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0755 2.0332 2.1050 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7990 0.3274 2.4948 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2461 1.1630 3.0872 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0347 2.4934 0.8396 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3042 3.4839 0.5501 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5891 2.2737 1.7424 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.1786 -0.5851 -0.5165 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6202 1.6921 -2.1577 H 0 0 0 0 0 0 0 0 0 0 0 0
1 21 2 0 0 0 0
2 23 1 0 0 0 0
2 69 1 0 0 0 0
3 26 1 0 0 0 0
3 72 1 0 0 0 0
4 27 1 0 0 0 0
4 73 1 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 10 1 0 0 0 0
5 13 1 0 0 0 0
6 8 1 0 0 0 0
6 11 1 0 0 0 0
6 32 1 0 0 0 0
7 9 1 0 0 0 0
7 12 1 0 0 0 0
7 33 1 0 0 0 0
8 9 1 0 0 0 0
8 34 1 0 0 0 0
8 35 1 0 0 0 0
9 36 1 0 0 0 0
9 37 1 0 0 0 0
10 14 1 0 0 0 0
10 38 1 0 0 0 0
10 39 1 0 0 0 0
11 16 1 0 0 0 0
11 17 1 0 0 0 0
11 40 1 0 0 0 0
12 15 1 0 0 0 0
12 18 2 0 0 0 0
13 41 1 0 0 0 0
13 42 1 0 0 0 0
13 43 1 0 0 0 0
14 15 1 0 0 0 0
14 44 1 0 0 0 0
14 45 1 0 0 0 0
15 46 1 0 0 0 0
15 47 1 0 0 0 0
16 19 1 0 0 0 0
16 48 1 0 0 0 0
16 49 1 0 0 0 0
17 50 1 0 0 0 0
17 51 1 0 0 0 0
17 52 1 0 0 0 0
18 20 1 0 0 0 0
18 53 1 0 0 0 0
19 21 1 0 0 0 0
19 54 1 0 0 0 0
19 55 1 0 0 0 0
20 22 2 0 0 0 0
20 56 1 0 0 0 0
21 23 1 0 0 0 0
22 24 1 0 0 0 0
22 25 1 0 0 0 0
23 29 1 0 0 0 0
23 30 1 0 0 0 0
24 26 1 0 0 0 0
24 57 1 0 0 0 0
24 58 1 0 0 0 0
25 27 1 0 0 0 0
25 31 2 0 0 0 0
26 28 1 0 0 0 0
26 59 1 0 0 0 0
27 28 1 0 0 0 0
27 60 1 0 0 0 0
28 61 1 0 0 0 0
28 62 1 0 0 0 0
29 63 1 0 0 0 0
29 64 1 0 0 0 0
29 65 1 0 0 0 0
30 66 1 0 0 0 0
30 67 1 0 0 0 0
30 68 1 0 0 0 0
31 70 1 0 0 0 0
31 71 1 0 0 0 0
M END
> <PUBCHEM_COMPOUND_CID>
5283703
> <PUBCHEM_CONFORMER_RMSD>
1
> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
24
18
15
19
11
12
9
13
23
17
3
16
14
10
21
22
20
4
5
2
8
6
7
> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
25
1 -0.57
12 -0.28
15 0.14
18 -0.15
19 0.06
2 -0.68
20 -0.15
21 0.45
22 -0.14
23 0.34
24 0.14
25 -0.14
26 0.28
27 0.42
3 -0.68
31 -0.3
4 -0.68
53 0.15
56 0.15
69 0.4
7 0.14
70 0.15
71 0.15
72 0.4
73 0.4
> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8
> <PUBCHEM_PHARMACOPHORE_FEATURES>
12
1 1 acceptor
1 17 hydrophobe
1 2 acceptor
1 2 donor
1 3 acceptor
1 3 donor
1 4 acceptor
1 4 donor
3 23 29 30 hydrophobe
5 5 6 7 8 9 rings
6 22 24 25 26 27 28 rings
6 5 7 10 12 14 15 rings
> <PUBCHEM_HEAVY_ATOM_COUNT>
31
> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
6
> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0
> <PUBCHEM_BOND_DEF_STEREO_COUNT>
2
> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0
> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0
> <PUBCHEM_COMPONENT_COUNT>
1
> <PUBCHEM_CACTVS_TAUTO_COUNT>
2
> <PUBCHEM_CONFORMER_ID>
00509F7700000001
> <PUBCHEM_MMFF94_ENERGY>
89.5914
> <PUBCHEM_FEATURE_SELFOVERLAP>
60.966
> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 18412826906611120152
10533779 1 16127231482145152824
10930396 42 18338780300576730328
11136131 41 17969216733703554555
11672396 43 11531354189903702329
11719270 70 18408608050367574302
12422481 6 16950564350801484366
12838862 33 18335974316742454325
13560911 43 17822014224867952553
13673619 4 10809341152997292382
13811026 1 18410014316748567210
14040221 8 13542475224826467451
14251764 18 17458063776469903770
14675019 173 9439398030082976131
14767858 380 14405186162187017882
14955137 171 9439393610561628411
15131766 46 16663763520576469732
15183329 4 17240494588761031679
15289351 153 18341327783065595746
15301273 46 10953457435909630111
16994733 274 17060067994950205899
18365409 1 16343413028999784036
18608769 82 18335430114590643475
20105231 36 8935000386365707840
20554085 129 18413384346005807546
21150785 3 16056879130443496092
21403212 168 17603581928566835810
21521721 280 16989128651329482159
21796203 349 11239145844842799399
21859007 373 17822286830409396572
23522609 53 13685760345009112018
24180151 214 14979965769939586150
24771293 8 18272377459937428912
34797466 226 16200440156438296564
3552219 110 12391519710543510507
4258327 124 16343138160326501112
5028188 123 7853563617521913120
5381727 24 14345798263076335865
54039377 194 12535344623902908029
5470011 282 13614525160441846336
6004065 56 18130790087431680169
6371009 1 18261401048200038525
6394761 36 13479133492908748161
> <PUBCHEM_SHAPE_MULTIPOLES>
614.49
24.36
2.37
1.66
5.68
0.84
0.26
-12.02
-4.01
-0.35
-0.17
1.51
0.04
1.74
> <PUBCHEM_SHAPE_SELFOVERLAP>
1272.67
> <PUBCHEM_SHAPE_VOLUME>
350.9
> <PUBCHEM_COORDINATE_TYPE>
2
5
10
$$$$